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PUBCHEM-ZINC00424557

 MMsINC code: MMs02681570
Type: Ionized
Formula: C17H25N4OS+
SMILES:   S=C1Nc2ncccc2C(=O)N1CCC[NH+]1CCCCC1CC
InChI:   InChI=1/C17H24N4OS/c1-2-13-7-3-4-10-20(13)11-6-12-21-16(22)14-8-5-9-18-15(14)19-17(21)23/h5,8-9,13H,2-4,6-7,10-12H2,1H3,(H,18,19,23)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.48 g/mol  logS: -3.47839  SlogP: 1.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889503  Sterimol/B1: 2.57722  Sterimol/B2: 4.16002  Sterimol/B3: 5.39955
  Sterimol/B4: 7.39206  Sterimol/L: 16.9305 
 
 Surface and Volume Properties
  Accessible surface: 594.63  Positive charged surface: 419.926  Negative charged surface: 174.705  Volume: 330
  Hydrophobic surface: 415.465  Hydrophilic surface: 179.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02681569
PUBCHEM-ZINC00424557